propan-2-yl [(4R,6R)-6-{2-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-(propan-2-yl)-1H-pyrrol-1-yl]ethyl}-2,2-dimethyl-1,3-dioxan-4-yl]acetate (CHEM044615)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 12:25:18 UTC
Update Date2016-11-09 01:23:10 UTC
Accession NumberCHEM044615
Identification
Common Namepropan-2-yl [(4R,6R)-6-{2-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-(propan-2-yl)-1H-pyrrol-1-yl]ethyl}-2,2-dimethyl-1,3-dioxan-4-yl]acetate
ClassSmall Molecule
Description
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
1-{2-[(4R,6R)-2,2-dimethyl-6-[2-oxo-2-(propan-2-yloxy)ethyl]-1,3-dioxan-4-yl]ethyl}-5-(4-fluorophenyl)-N,4-diphenyl-2-(propan-2-yl)-1H-pyrrole-3-carboximidateGenerator
Chemical FormulaC39H45FN2O5
Average Molecular Mass640.796 g/mol
Monoisotopic Mass640.331 g/mol
CAS Registry Number1112262-71-1
IUPAC Name1-{2-[(4R,6R)-2,2-dimethyl-6-[2-oxo-2-(propan-2-yloxy)ethyl]-1,3-dioxan-4-yl]ethyl}-5-(4-fluorophenyl)-N,4-diphenyl-2-(propan-2-yl)-1H-pyrrole-3-carboximidic acid
Traditional Name5-(4-fluorophenyl)-1-{2-[(4R,6R)-6-(2-isopropoxy-2-oxoethyl)-2,2-dimethyl-1,3-dioxan-4-yl]ethyl}-2-isopropyl-N,4-diphenylpyrrole-3-carboximidic acid
SMILES[H][C@@]1(CCN2C(C(C)C)=C(C(O)=NC3=CC=CC=C3)C(=C2C2=CC=C(F)C=C2)C2=CC=CC=C2)C[C@]([H])(CC(=O)OC(C)C)OC(C)(C)O1
InChI IdentifierInChI=1S/C39H45FN2O5/c1-25(2)36-35(38(44)41-30-15-11-8-12-16-30)34(27-13-9-7-10-14-27)37(28-17-19-29(40)20-18-28)42(36)22-21-31-23-32(47-39(5,6)46-31)24-33(43)45-26(3)4/h7-20,25-26,31-32H,21-24H2,1-6H3,(H,41,44)/t31-,32-/m1/s1
InChI KeyPMUDRANUCKOQOE-ROJLCIKYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as diphenylpyrroles. These are aromatic heterocyclic compounds with a structure based on a pyrrole ring linked to exactly two phenyl groups.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyrroles
Sub ClassSubstituted pyrroles
Direct ParentDiphenylpyrroles
Alternative Parents
Substituents
  • 2,3-diphenylpyrrole
  • Aromatic anilide
  • Pyrrole-3-carboxylic acid or derivatives
  • Pyrrole-3-carboxamide
  • Ketal
  • Halobenzene
  • Fluorobenzene
  • Benzenoid
  • Monocyclic benzene moiety
  • Aryl halide
  • Aryl fluoride
  • Meta-dioxane
  • Heteroaromatic compound
  • Vinylogous amide
  • Secondary carboxylic acid amide
  • Carboxylic acid ester
  • Carboxamide group
  • Oxacycle
  • Azacycle
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Acetal
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Organofluoride
  • Organohalogen compound
  • Carbonyl group
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility7.7e-05 g/LALOGPS
logP7.13ALOGPS
logP8.74ChemAxon
logS-6.9ALOGPS
pKa (Strongest Acidic)5.13ChemAxon
pKa (Strongest Basic)0.76ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area82.28 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity185.1 m³·mol⁻¹ChemAxon
Polarizability72 ųChemAxon
Number of Rings5ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0h0a-2700922000-504d9c7325b0aca68fb6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-8400970000-c9144df2cecb1feb748eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0903-9002100000-51df0d02762784064ee0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0zi9-5800925000-a5830e05ef03bc740e73Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9301031000-fd22e68b4bb430f9b75aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9001000000-47ac17eed1126ebb74c1Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID56949544
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available